Small and abundant molecules as building blocks for value added chemicals from fundamental principles to catalyst design

小而丰富的分子作为增值化学品的构建模块，从基本原理到催化剂设计

• 批准号: 2775351
• 金额: --
• 依托单位: Queen Mary University of London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2775351
• 关键词: Small; abundant; molecules; building; blocks

The aim of this project is to develop and apply computational methods for the design earth abundant metals-based catalysts for the conversion of gas-phase molecules such as CO2 and CH4 to value added chemicals. The specific objectives will be to: (i) develop protocols to predict the structure of hybrid metal clusters / metal oxide catalysts interfaces; (ii) Generation of on-the-fly machine learning forcefields to accurately describe the structure of catalysts, substrates and their interaction; (iii) Investigating the elementary steps controlling the catalytic conversion of CO2 conversions to two-carbon products.

该项目的目的是开发和应用计算方法，用于设计地球丰富的金属基催化剂，将气相分子如CO2和CH 4转化为增值化学品。具体目标将是：（一）开发预测混合金属簇/金属氧化物催化剂界面结构的协议;（二）生成实时机器学习力场，以准确描述催化剂，基质及其相互作用的结构;（三）研究控制CO2转化为双碳产品的催化转化的基本步骤。